MolDock: A New Technique for High-Accuracy Molecular Docking. Export

@article{citeulike:672132, abstract = {In this article we introduce a molecular docking algorithm called MolDock. MolDock is based on a new heuristic search algorithm that combines differential evolution with a cavity prediction algorithm. The docking scoring function of MolDock is an extension of the piecewise linear potential (PLP) including new hydrogen bonding and electrostatic terms. To further improve docking accuracy, a re-ranking scoring function is introduced, which identifies the most promising docking solution from the solutions obtained by the docking algorithm. The docking accuracy of MolDock has been evaluated by docking flexible ligands to 77 protein targets. MolDock was able to identify the correct binding mode of 87\% of the complexes. In comparison, the accuracy of Glide and Surflex is 82\% and 75\%, respectively. FlexX obtained 58\% and GOLD 78\% on subsets containing 76 and 55 cases, respectively.}, address = {Molegro ApS, Hoegh-Guldbergs Gade 10, Bldg. 1090, DK-8000 Aarhus C, Denmark.}, author = {Thomsen, R. and Christensen, M. H.}, citeulike-article-id = {672132}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/jm051197e}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/jm051197e}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/16722650}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=16722650}, day = {1}, doi = {10.1021/jm051197e}, issn = {0022-2623}, journal = {J Med Chem}, keywords = {bioinformatics, fitness, optimization, protein, protein-design}, month = {June}, number = {11}, pages = {3315--3321}, posted-at = {2008-12-05 11:19:01}, priority = {2}, title = {MolDock: A New Technique for High-Accuracy Molecular Docking.}, url = {http://dx.doi.org/10.1021/jm051197e}, volume = {49}, year = {2006} }

TY - JOUR ID - citeulike:672132 L3 - citeulike-article-id:672132 N2 - In this article we introduce a molecular docking algorithm called MolDock. MolDock is based on a new heuristic search algorithm that combines differential evolution with a cavity prediction algorithm. The docking scoring function of MolDock is an extension of the piecewise linear potential (PLP) including new hydrogen bonding and electrostatic terms. To further improve docking accuracy, a re-ranking scoring function is introduced, which identifies the most promising docking solution from the solutions obtained by the docking algorithm. The docking accuracy of MolDock has been evaluated by docking flexible ligands to 77 protein targets. MolDock was able to identify the correct binding mode of 87% of the complexes. In comparison, the accuracy of Glide and Surflex is 82% and 75%, respectively. FlexX obtained 58% and GOLD 78% on subsets containing 76 and 55 cases, respectively. IS - 11 JF - J Med Chem SN - 0022-2623 AD - Molegro ApS, Hoegh-Guldbergs Gade 10, Bldg. 1090, DK-8000 Aarhus C, Denmark. EP - 3321 TI - MolDock: A New Technique for High-Accuracy Molecular Docking. VL - 49 SP - 3315 KW - bioinformatics KW - fitness KW - optimization KW - protein KW - protein-design AU - Thomsen, R AU - Christensen, MH PY - 2006/06/01/ UR - http://dx.doi.org/10.1021/jm051197e ER -